data_LNR # _chem_comp.id LNR _chem_comp.name L-NOREPINEPHRINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms NORADRENALINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-03-28 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces LT4 _chem_comp.formula_weight 169.178 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LNR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3HCD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal LNR OAC OAC O 0 1 N N N 25.893 58.155 -23.920 -2.658 -1.817 -0.217 OAC LNR 1 LNR CAJ CAJ C 0 1 Y N N 25.533 59.118 -24.855 -1.776 -0.786 -0.124 CAJ LNR 2 LNR CAG CAG C 0 1 Y N N 26.089 59.182 -26.129 -0.424 -1.008 -0.333 CAG LNR 3 LNR CAI CAI C 0 1 Y N N 24.595 60.030 -24.449 -2.230 0.495 0.176 CAI LNR 4 LNR OAB OAB O 0 1 N N N 24.100 59.962 -23.154 -3.556 0.719 0.377 OAB LNR 5 LNR CAE CAE C 0 1 Y N N 24.179 61.028 -25.301 -1.327 1.542 0.270 CAE LNR 6 LNR CAF CAF C 0 1 Y N N 24.710 61.092 -26.579 0.021 1.313 0.066 CAF LNR 7 LNR CAK CAK C 0 1 Y N N 25.670 60.183 -27.007 0.471 0.042 -0.237 CAK LNR 8 LNR CAL CAL C 0 1 N N R 26.198 60.302 -28.444 1.941 -0.201 -0.465 CAL LNR 9 LNR OAD OAD O 0 1 N N N 27.417 60.969 -28.513 2.518 0.938 -1.107 OAD LNR 10 LNR CAH CAH C 0 1 N N N 26.386 58.919 -29.038 2.633 -0.435 0.879 CAH LNR 11 LNR NAA NAA N 0 1 N N N 27.147 59.043 -30.261 4.066 -0.672 0.657 NAA LNR 12 LNR HOAC HOAC H 0 0 N N N 25.398 58.289 -23.120 -3.015 -1.950 -1.106 HOAC LNR 13 LNR HAG HAG H 0 1 N N N 26.836 58.465 -26.435 -0.070 -2.000 -0.570 HAG LNR 14 LNR HOAB HOAB H 0 0 N N N 23.463 60.654 -23.021 -3.837 0.618 1.297 HOAB LNR 15 LNR HAE HAE H 0 1 N N N 23.447 61.753 -24.977 -1.677 2.537 0.502 HAE LNR 16 LNR HAF HAF H 0 1 N N N 24.371 61.863 -27.255 0.724 2.130 0.139 HAF LNR 17 LNR HAL HAL H 0 1 N N N 25.443 60.835 -29.041 2.070 -1.079 -1.098 HAL LNR 18 LNR HOAD HOAD H 0 0 N N N 27.701 61.017 -29.418 2.440 1.757 -0.599 HOAD LNR 19 LNR HAH HAH H 0 1 N N N 26.930 58.280 -28.326 2.504 0.443 1.512 HAH LNR 20 LNR HAHA HAHA H 0 0 N N N 25.405 58.472 -29.256 2.193 -1.304 1.368 HAHA LNR 21 LNR HNAA HNAA H 0 0 N N N 27.279 58.138 -30.665 4.484 0.092 0.147 HNAA LNR 22 LNR HNAB HNAB H 0 0 N N N 26.651 59.626 -30.905 4.546 -0.829 1.531 HNAB LNR 23 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal LNR CAJ OAC SING N N 1 LNR OAC HOAC SING N N 2 LNR CAG CAJ DOUB Y N 3 LNR CAJ CAI SING Y N 4 LNR CAK CAG SING Y N 5 LNR CAG HAG SING N N 6 LNR CAE CAI DOUB Y N 7 LNR CAI OAB SING N N 8 LNR OAB HOAB SING N N 9 LNR CAF CAE SING Y N 10 LNR CAE HAE SING N N 11 LNR CAK CAF DOUB Y N 12 LNR CAF HAF SING N N 13 LNR CAL CAK SING N N 14 LNR CAH CAL SING N N 15 LNR OAD CAL SING N N 16 LNR CAL HAL SING N N 17 LNR OAD HOAD SING N N 18 LNR NAA CAH SING N N 19 LNR CAH HAH SING N N 20 LNR CAH HAHA SING N N 21 LNR NAA HNAA SING N N 22 LNR NAA HNAB SING N N 23 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor LNR SMILES ACDLabs 12.01 "Oc1ccc(cc1O)C(O)CN" LNR InChI InChI 1.03 "InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1" LNR InChIKey InChI 1.03 SFLSHLFXELFNJZ-QMMMGPOBSA-N LNR SMILES_CANONICAL CACTVS 3.370 "NC[C@H](O)c1ccc(O)c(O)c1" LNR SMILES CACTVS 3.370 "NC[CH](O)c1ccc(O)c(O)c1" LNR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1[C@H](CN)O)O)O" LNR SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1C(CN)O)O)O" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier LNR "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol" LNR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(1R)-2-azanyl-1-oxidanyl-ethyl]benzene-1,2-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LNR "Create component" 2001-03-28 RCSB LNR "Modify descriptor" 2011-06-04 RCSB LNR "Other modification" 2012-05-16 RCSB LNR "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LNR _pdbx_chem_comp_synonyms.name NORADRENALINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##